CAS 306387-90-6 N-[2-[(3'R,7'aR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,4,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide (HCID 16760383)

기본 정보

CAS: 306387-90-6
표준 SMILES: CC1=C2CC3C(CC=C4CC(=O)CCC43C)C2CCC12O[C@@H]1CC(C)CN(CCNC(=O)CCCCCNC(=O)CCc3ccccc3)C1[C@H]2C
InChIKey: WDHRPWOAMDJICD-BWBMXWGBSA-N
분자식: C44H63N3O4
평균 분자량: 698 g/mol
단동위원소 질량: 697.4818575

이름 및 식별자

우선 이름: N-[2-[(3'R,7'aR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,4,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide
IUPAC: N-[2-[(3'R,7'aR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,4,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide
현지명: 3-케토-N-아미노에틸-나미노카프로일디히드로신나모일시클로파민
영어명: 3-Keto-N-aminoethyl-Naminocaproyldihydrocinnamoyl Cyclopamine
분자식: C44H63N3O4
분자량: 697.999

이름 및 동의어

KAAD-CyclopamineCyclopamine-KAAD306387-90-6N-[2-[(3'R,7'aR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,4,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamideSCHEMBL29379211DTXSID70587893WDHRPWOAMDJICD-BWBMXWGBSA-N3-keto-N-aminoethylaminoethylcaproyldihydrocinnamoyl cyclopamineEX-A12670AKOS030255534G91431N-{2-[(14xi,17xi,22xi,23R,25xi)-3-Oxo-8xi,9xi,10xi-17,23-epoxyveratraman-28-yl]ethyl}-6-(3-phenylpropanamido)hexanamide

이름 더 보기

3-케토-N-아미노에틸-나미노카프로일디히드로신나모일시클로파민KAAD Cyclopamine,KAADCyclopamine3-Keto-N-aminoethyl-N’-aminocaproyldihydrocinnamoyl Cyclopamine3-Keto-N-aMinoethyl-N'-aMinocaproyldihydrocinnaMoyl CyclopaMine, >80%Benzenepropanamide, N-[6-[[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,2'R,11aS,11bR)-1,2,3,3',3'a,4,5',6,6',6a,6b,7,7',7'a,8,11,11a,11b-octadecahydro-3',6',10,11b-tetramethyl-3-oxospiro[9H-benzo[a]fluorene-9,2'(4'H)-furo[3,2-b]pyridin]-4'-yl]ethyl]amino]-6-oxohexyl]-

물성

구조 계산 물성

XLogP: 5.2
극성 표면적: 87.7 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 12
무거운 원자 수: 51
형식 전하: 0
복잡도: 1,370

물리화학적 성질

끓는 점: 875.6 · 875.6±65.0 °C(Predicted)
밀도: 1.15 · 1.15±0.1 g/cm3(Predicted)
저장 조건: -20 °C · Hygroscopic, -20°C Freezer, Under Inert Atmosphere
용해도: Chloroform: Slightly soluble; Methanol: Slightly soluble
물리적 상태: 고체
산도 계수 (pKa): 16.1 · 16.10±0.46(Predicted)
색상: White to light yellow

화학적 성질

Pale Yellow Solid

화학 및 산업

응용 분야 · 1건

용도Cyclopamine demonstrates teratogenic properties and has been shown to reverse effects ofoncogenic mutations in Smoothened and Patched.1 The KAAD derivative has shown 10-20 fold higher potency than cyclopamine in inhibition of -Galactosidase expression i

공급사16 곳

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3-케토-N-아미노에틸-나미노카프로일디히드로신나모일시클로파민